DeltaMass: Automated detection and visualization of mass shifts in proteomic open search results. Avtonomov, D. M., Kong, A., & Nesvizhskii, A. I. Journal of proteome research, December, 2018.
doi  abstract   bibtex   
Routine identification of thousands of proteins in a single LC/MS experiment has long become the norm. With these vast amounts of data more rigorous treatment of modified forms of peptides becomes possible. "open search" - a protein database search with a large precursor ion mass tolerance window, is becoming a popular method to evaluate possible sets of post-translational and chemical modifications in samples. Extraction of statistical information about modification from peptide search results requires additional effort and data processing, such as recalibration of masses and accurate detection of precursors in MS1 signals. Here we present a software tool DeltaMass which performs kernel density based estimation of observed mass shifts and allows for detection of very poorly resolved mass deltas and mapping them to known modifications from public databases augmented with some additionally generated possible chemical changes to the molecule.
@article{avtonomov_deltamass:_2018,
	title = {{DeltaMass}: {Automated} detection and visualization of mass shifts in proteomic open search results.},
	issn = {1535-3907 1535-3893},
	doi = {10.1021/acs.jproteome.8b00728},
	abstract = {Routine identification of thousands of proteins in a single LC/MS experiment has  long become the norm. With these vast amounts of data more rigorous treatment of  modified forms of peptides becomes possible. "open search" - a protein database search with a large precursor ion mass tolerance window, is becoming a popular method to evaluate possible sets of post-translational and chemical modifications in samples. Extraction of statistical information about modification from peptide search results requires additional effort and data processing, such as recalibration of masses and accurate detection of precursors in MS1 signals. Here we present a software tool DeltaMass which performs kernel density based estimation of observed mass shifts and allows for detection of very poorly resolved mass deltas and mapping them to known modifications from public databases augmented with some additionally generated possible chemical changes to the molecule.},
	language = {eng},
	journal = {Journal of proteome research},
	author = {Avtonomov, Dmitry M. and Kong, Andy and Nesvizhskii, Alexey I.},
	month = dec,
	year = {2018},
	pmid = {30523686}
}

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